CHEBI:183026 - 22-iso-ecdysone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 22-iso-ecdysone
ChEBI ID CHEBI:183026
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O6
Net Charge 0
Average Mass 464.643
Monoisotopic Mass 464.31379
InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20-,22+,23-,25+,26+,27+/m0/s1
InChIKey UPEZCKBFRMILAV-IOOUKINDSA-N
SMILES O[C@]12[C@@]([C@](CC1)([C@@H]([C@@H](O)CCC(O)(C)C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in Esophagus (BTO:0000959). See: MetaboLights Study
ChEBI Ontology
Outgoing 22-iso-ecdysone (CHEBI:183026) is a steroid (CHEBI:35341)
IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xrefs Databases
28536202 ChemSpider
LMST01010361 LIPID MAPS
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